1 compounds in matrix
14 best compound-target hits listed
14 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T01 | T04 | T05 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T14 | T16 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0549
[H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1
|
0.960 | 0.879 | 14 | 0.92 | 0.93 | 0.89 | 0.93 | 0.91 | 0.90 | 0.79 | 0.92 | 0.91 | 0.96 | 0.79 | 0.81 | 0.77 | 0.87 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.960 | 1.000 | 0.886 | native_similarity | final_rank_score | -36.0618 | -1.2862 | 17 | 15 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.931 | 1.000 | 0.802 | native_similarity | final_rank_score | -22.8583 | -0.887788 | 18 | 6 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -24.9818 | -0.911074 | 15 | 7 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.922 | 1.000 | 0.779 | native_similarity | final_rank_score | -22.8123 | -0.963314 | 19 | 12 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -29.1414 | -1.00534 | 16 | 16 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -32.8271 | -1.25212 | 20 | 13 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -30.1625 | -1.06372 | 15 | 10 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -34.4996 | -1.23884 | 21 | 16 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -36.2843 | -1.31147 | 18 | 14 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -31.3287 | -1.2144 | 26 | 15 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -26.0956 | -0.898096 | 13 | 7 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -26.3877 | -0.915736 | 13 | 13 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -26.3261 | -1.07778 | 17 | 11 | Pose |
| NMT-TY0549 [H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N([H])C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -32.7493 | -1.21946 | 15 | 11 | Pose |